What is ExTASY?

Computational simulations are a powerful approach to addressing one of the
"Grand Challenges in the Chemical Sciences", namely the ability to
understand and control the properties of complex macromolecular systems. In turn, one of the great challenges for computational simulations is to
sample the conformational space of complex macromolecular systems sufficiently to enable reliable predictions to be made. The ExTASY project involves the
development of a set of software tools that, by coupling large ensemble Molecular Dynamics calculations
with novel analysis methods and efficient integrators, can provide
orders-of-magnitude improvements in sampling in comparison to standard approaches. ExTASY tools are designed to be flexible
(able to be applied to many different types of simulation problem) and extensible (able to be integrated with many other simulation software tools)